2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid

C12H12O4 — CID 175364517

IUPAC2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid
SMILESCC1c2ccc(O)cc2C=CC1(O)C(=O)O
InChIInChI=1S/C12H12O4/c1-7-10-3-2-9(13)6-8(10)4-5-12(7,16)11(14)15/h2-7,13,16H,1H3,(H,14,15)
InChIKeyIBVLPRSRPUGNGE-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.34
Rot. Bonds1

About 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid

2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid (PubChem CID 175364517) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid
PubChem CID175364517
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid
SMILESCC1c2ccc(O)cc2C=CC1(O)C(=O)O
InChIInChI=1S/C12H12O4/c1-7-10-3-2-9(13)6-8(10)4-5-12(7,16)11(14)15/h2-7,13,16H,1H3,(H,14,15)
InChIKeyIBVLPRSRPUGNGE-UHFFFAOYSA-N
XLogP1.34
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid (CID 175364517) is 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid is CC1c2ccc(O)cc2C=CC1(O)C(=O)O.
What is the InChIKey of 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid?
The InChIKey is IBVLPRSRPUGNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-7-10-3-2-9(13)6-8(10)4-5-12(7,16)11(14)15/h2-7,13,16H,1H3,(H,14,15).
What are the key properties of 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid?
2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-1-methyl-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 175364517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).